PubChemLite - 290315-45-6 (C24H21ClF3NO4S)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=C(C=C(C=C1)F)CCCC(=O)O)N(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C24H21ClF3NO4S/c1-15(21-11-7-18(26)13-16(21)3-2-4-24(30)31)29(23-14-19(27)8-12-22(23)28)34(32,33)20-9-5-17(25)6-10-20/h5-15H,2-4H2,1H3,(H,30,31)/t15-/m1/s1

InChIKey

IZAOBRWCUGOKNH-OAHLLOKOSA-N

Compound name

4-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	512.09048	212.2
[M+Na]+	534.07242	219.4
[M-H]-	510.07592	218.0
[M+NH4]+	529.11702	219.2
[M+K]+	550.04636	212.5
[M+H-H2O]+	494.08046	201.0
[M+HCOO]-	556.08140	219.4
[M+CH3COO]-	570.09705	242.4
[M+Na-2H]-	532.05787	208.6
[M]+	511.08265	216.4
[M]-	511.08375	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.09048

212.2

[M+Na]+

534.07242

219.4

[M-H]-

510.07592

218.0

[M+NH4]+

529.11702

219.2

[M+K]+

550.04636

212.5

[M+H-H2O]+

494.08046

201.0

[M+HCOO]-

556.08140

219.4

[M+CH3COO]-

570.09705

242.4

[M+Na-2H]-

532.05787

208.6

[M]+

511.08265

216.4

[M]-

511.08375

216.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

290315-45-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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